methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate

C15H21N3O5 — CID 120837640

IUPACmethyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
SMILESCOC(=O)COc1ccc(CN2CCC(CN)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-22-15(19)10-23-14-3-2-11(6-13(14)18(20)21)8-17-5-4-12(7-16)9-17/h2-3,6,12H,4-5,7-10,16H2,1H3
InChIKeyAFSBZLUNXUTBEN-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.93
Rot. Bonds7

About methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate

methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate (PubChem CID 120837640) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
PubChem CID120837640
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Namemethyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
SMILESCOC(=O)COc1ccc(CN2CCC(CN)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-22-15(19)10-23-14-3-2-11(6-13(14)18(20)21)8-17-5-4-12(7-16)9-17/h2-3,6,12H,4-5,7-10,16H2,1H3
InChIKeyAFSBZLUNXUTBEN-UHFFFAOYSA-N
XLogP0.93
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120845922
methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120843335
methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate
CID 120844406
methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120845540
methyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120837252
N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 119927956
methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120839066
tert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate
CID 139991793
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
[1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 120837699
1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 64569921
1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114681747

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate?
The IUPAC name of methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate (CID 120837640) is methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate is COC(=O)COc1ccc(CN2CCC(CN)C2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate?
The InChIKey is AFSBZLUNXUTBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-22-15(19)10-23-14-3-2-11(6-13(14)18(20)21)8-17-5-4-12(7-16)9-17/h2-3,6,12H,4-5,7-10,16H2,1H3.
What are the key properties of methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate?
methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate has a molecular weight of 323.35 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate is sourced from PubChem (CID 120837640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).